Glycosidic α-linked mannopyranose disaccharides: an NMR spectroscopy and molecular dynamics simulation study employing additive and Drude polarizable force fields
Alessandro Ruda, Asaminew H. Aytenfisu, Thibault Angles d’Ortoli, Alexander D. MacKerell, Göran Widmalm
Abstract
additive C36 force field and indicate the improved utility of the Drude polarizable model in investigating complex carbohydrates.
Topics & Concepts
Glycosidic bondPolarizabilityMolecular dynamicsNuclear magnetic resonance spectroscopyChemical physicsComputational chemistryChemistrySpectroscopyMaterials scienceStereochemistryPhysicsOrganic chemistryMoleculeQuantum mechanicsEnzymeGlycosylation and Glycoproteins ResearchCarbohydrate Chemistry and SynthesisMolecular spectroscopy and chirality